2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid

C21H16ClN3O4 — CID 118054828

IUPAC2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid
SMILESCOc1cn(C(Cc2ccccn2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C21H16ClN3O4/c1-29-19-12-25(18(21(27)28)9-15-4-2-3-7-24-15)20(26)10-17(19)16-8-14(22)6-5-13(16)11-23/h2-8,10,12,18H,9H2,1H3,(H,27,28)
InChIKeyUGVXLTPGPKMVFS-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.31
Rot. Bonds6

About 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid

2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid (PubChem CID 118054828) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid
PubChem CID118054828
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Name2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid
SMILESCOc1cn(C(Cc2ccccn2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C21H16ClN3O4/c1-29-19-12-25(18(21(27)28)9-15-4-2-3-7-24-15)20(26)10-17(19)16-8-14(22)6-5-13(16)11-23/h2-8,10,12,18H,9H2,1H3,(H,27,28)
InChIKeyUGVXLTPGPKMVFS-UHFFFAOYSA-N
XLogP3.31
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid?
The IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid (CID 118054828) is 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid?
The canonical SMILES for 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid is COc1cn(C(Cc2ccccn2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid?
The InChIKey is UGVXLTPGPKMVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c1-29-19-12-25(18(21(27)28)9-15-4-2-3-7-24-15)20(26)10-17(19)16-8-14(22)6-5-13(16)11-23/h2-8,10,12,18H,9H2,1H3,(H,27,28).
What are the key properties of 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid?
2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid has a molecular weight of 409.83 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 118054828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).